UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-(5-nitro-2-furyl)-prop-2-enenitrile 2-(5-benzyl-1H-1,2,4-triazol-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 400 0.37 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 490 0.37 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 610 0.36 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 750 0.36 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1370 0.34 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 370 0.38 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 420 0.37 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 450 0.37 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 620 0.36 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 750 0.36 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 400 0.37 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 290 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 8.37 -44.96 0 8 -1 123 320.288 5 ↓
Hi High (pH 8-9.5) 2.57 8.39 -44.36 0 8 -1 123 320.288 5 ↓
Mid Mid (pH 6-8) 2.57 8.54 -29.37 1 8 0 124 321.296 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-methyl-4H-1,2,4-triazol-3-yl)-3-(5-nitro-2-furyl)-prop-2-enenitrile 2-(5-methyl-4H-1,2,4-triazol-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 540 0.49 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 1000 0.47 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1470 0.45 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 1000 0.47 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1480 0.45 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 270 0.51 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 690 0.48 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 850 0.47 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 900 0.47 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 860 0.47 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 660 0.48 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 350 0.50 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 4.91 -27.65 1 8 0 124 245.198 3 ↓
Hi High (pH 8-9.5) 0.59 4.77 -43.53 0 8 -1 123 244.19 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-(5-benzyl-2H-1,2,4-triazol-3-yl)-3-(4-dimethylaminophenyl)prop-2-enenitrile (E)-2-(5-benzyl-2H-1,2,4-triazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 1380 0.33 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 4110 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1490 0.33 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 3690 0.30 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 2500 0.31 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 3240 0.31 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 3480 0.31 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 3360 0.31 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 6260 0.29 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 2530 0.31 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 1650 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 10.57 -13.72 1 5 0 69 329.407 5 ↓
Hi High (pH 8-9.5) 3.51 10.45 -44.2 0 5 -1 67 328.399 5 ↓

Analogs

4725898
4725898

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K06765193-001-05-3 BRD-K06765193-001-05-3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 480 0.42 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 690 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 650 0.41 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 690 0.41 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 990 0.40 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 410 0.43 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 600 0.41 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 570 0.42 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 750 0.41 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 620 0.41 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 450 0.42 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 650 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 6.79 -21.22 1 7 0 111 280.243 3 ↓

Analogs

31910660
31910660

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-benzoimidazol-2-yl)-3-(5-nitro-2-thienyl)-prop-2-enenitrile 2-(1H-benzoimidazol-2-yl)-3-(5-n…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-3-O A427 (cluster #3 Of 4), Other Other 150 0.45 Functional ≤ 10μM
Z50185-3-O Staphylococcus Aureus (cluster #3 Of 4), Other Other 6400 0.35 Functional ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 3200 0.37 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 190 0.45 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 600 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 260 0.44 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 360 0.43 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 270 0.44 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 480 0.42 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 390 0.43 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 210 0.45 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 330 0.43 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 110 0.46 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 160 0.45 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 160 0.45 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 0.16 -17.06 1 6 0 98 296.311 3 ↓

Analogs

3977873
3977873
3977874
3977874
3977875
3977875
4245621
4245621

Draw Identity 99% 90% 80% 70%

Popular Name: Etoposide Etoposide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.20 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 200 0.22 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2900 0.18 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 3920 0.18 Functional ≤ 10μM
Z103204-2-O A427 (cluster #2 Of 4), Other Other 130 0.23 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 1300 0.20 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 5012 0.18 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 990 0.20 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 530 0.21 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2150 0.19 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 360 0.21 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 9000 0.17 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1200 0.20 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 100 0.23 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 350 0.22 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 380 0.21 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 5160 0.18 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 970 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 750 0.20 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6600 0.17 Functional ≤ 10μM
Z80179-1-O J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 800 0.20 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 522 0.21 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 567 0.21 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 834 0.20 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2300 0.19 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 878 0.20 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 600 0.21 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 65 0.24 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80288-1-O MOVP-3 (cluster #1 Of 1), Other Other 7550 0.17 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 1250 0.20 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 1500 0.19 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.24 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 7800 0.17 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 220 0.22 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1330 0.20 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 150 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 300 0.22 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 5720 0.17 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 850 0.20 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 2500 0.19 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 275 0.22 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 4900 0.18 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 90 0.23 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 2160 0.19 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.21 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 3480 0.18 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 140 0.23 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 1320 0.20 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 240 0.22 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 9980 0.17 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 160 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 3667 0.18 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 740 0.20 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 591 0.21 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 820 0.20 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1590 0.19 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 1192 0.20 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 550 0.21 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9500 0.17 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 4900 0.18 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 90 0.23 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 500 0.21 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 3250 0.18 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 985 0.20 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.23 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 800 0.20 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 700 0.21 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 410 0.21 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 790 0.20 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 180 0.22 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 577 0.21 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8930 0.17 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 700 0.21 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 240 0.22 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 80 0.24 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 900 0.20 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other Other 300 0.22 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 3930 0.18 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 -7.49 -18.52 3 13 0 160 588.562 5 ↓

Analogs

3899324
3899324

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-benzoimidazol-2-yl)-3-(3-pyridyl)prop-2-enenitrile 2-(1H-benzoimidazol-2-yl)-3-(3-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-1-O A427 (cluster #1 Of 4), Other Other 3290 0.40 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 1790 0.42 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 3270 0.40 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 3150 0.41 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 3020 0.41 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 4920 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.62 -8.48 1 4 0 65 246.273 2 ↓

Analogs

16545367
16545367

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzothiazol-2-yl-3-(5-nitro-2-furyl)-prop-2-enenitrile 2-benzothiazol-2-yl-3-(5-nitro-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-3-O A427 (cluster #3 Of 4), Other Other 1210 0.39 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 2370 0.38 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 3840 0.36 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3330 0.37 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 2500 0.37 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 2250 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 1.15 -29.32 0 6 0 95 297.295 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzothiazol-2-yl-3-(2-pyridyl)prop-2-enenitrile 2-benzothiazol-2-yl-3-(2-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-1-O A427 (cluster #1 Of 4), Other Other 6050 0.38 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 6650 0.38 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 6470 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4340 0.40 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 5690 0.39 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 8270 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 8.21 -16.33 0 3 0 50 263.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-(1,3-benzothiazol-2-yl)-3-(5-nitro-2-thienyl)prop-2-enenitrile (E)-2-(1,3-benzothiazol-2-yl)-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-3-O A427 (cluster #3 Of 4), Other Other 380 0.43 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 620 0.41 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 720 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 830 0.41 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 640 0.41 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 420 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 8.7 -22.03 0 5 0 83 313.363 3 ↓

Analogs

6091427
6091427
7997568
7997568

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Popular Name: Nitrofurantoin Nitrofurantoin

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-3-O A427 (cluster #3 Of 4), Other Other 1860 0.47 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 6740 0.43 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4440 0.44 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 7270 0.42 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 1 0.74 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.05 0.5 -30.17 1 9 0 121 238.159 3 ↓
Mid Mid (pH 6-8) 0.14 -2.11 -54.31 0 9 -1 127 237.151 3 ↓

Analogs

1661
1661

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Popular Name: Melphalan Melphalan

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-1-O A427 (cluster #1 Of 4), Other Other 5130 0.39 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.37 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 3240 0.40 Functional ≤ 10μM
Z80008-2-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other Other 310 0.48 Functional ≤ 10μM
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 2200 0.42 Functional ≤ 10μM
Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 6170 0.38 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 2650 0.41 Functional ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other Other 2040 0.42 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 981 0.44 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 4900 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5700 0.39 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 300 0.48 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 3240 0.40 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 220 0.49 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 1000 0.44 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 5950 0.39 Functional ≤ 10μM
Z80807-1-O D283 Cell Line (cluster #1 Of 1), Other Other 6800 0.38 Functional ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 2500 0.41 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 5000 0.39 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2200 0.42 Functional ≤ 10μM
Z81235-1-O M4Beu Cell Line (cluster #1 Of 1), Other Other 1200 0.44 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1900 0.42 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5700 0.39 Functional ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 2200 0.42 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 4), Other Other 2470 0.41 ADME/T ≤ 10μM
Z81325-1-O SR (Leukemia Cells) (cluster #1 Of 1), Other Other 1860 0.42 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.08 6.61 -40.9 3 4 0 71 305.205 8 ↓

Parameters Provided:

target.name = Z80473-1-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80473-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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